ANALYTICONDISCOVERY-ZINC04236688

MMsINC code: MMs00032559

• Type: Neutral
• Formula: C₂₇H₄₀N₂O₇
• SMILES: O1c2cc(ccc2OC1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCCC)CC2)C
• InChI: InChI=1/C27H40N2O7/c1-4-11-28-25(33)36-23-9-10-26(2)18(19(31)6-8-22(26)27(23,3)15-30)13-24(32)29-14-17-5-7-20-21(12-17)35-16-34-20/h5,7,12,18-19,22-23,30-31H,4,6,8-11,13-16H2,1-3H3,(H,28,33)(H,29,32)/t18-,19-,22-,23-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=181.206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.624 g/mol
• logS: -3.86839
• SlogP: 3.3786
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608364
• Sterimol/B1: 3.32103
• Sterimol/B2: 4.16865
• Sterimol/B3: 5.07823
• Sterimol/B4: 5.18285
• Sterimol/L: 25.3424

Surface and Volume Properties

• Accessible surface: 813.065
• Positive charged surface: 602.948
• Negative charged surface: 210.118
• Volume: 476.625
• Hydrophobic surface: 542.66
• Hydrophilic surface: 270.405

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0